tert-butyl (2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate

C17H23ClN2O3 — CID 36762504

IUPACtert-butyl (2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCc1ccccc1Cl
InChIInChI=1S/C17H23ClN2O3/c1-17(2,3)23-16(22)20-10-6-9-14(20)15(21)19-11-12-7-4-5-8-13(12)18/h4-5,7-8,14H,6,9-11H2,1-3H3,(H,19,21)/t14-/m1/s1
InChIKeyROYLICYBNMLXPG-CQSZACIVSA-N
MW338.84 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl (2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 36762504) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID36762504
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Nametert-butyl (2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCc1ccccc1Cl
InChIInChI=1S/C17H23ClN2O3/c1-17(2,3)23-16(22)20-10-6-9-14(20)15(21)19-11-12-7-4-5-8-13(12)18/h4-5,7-8,14H,6,9-11H2,1-3H3,(H,19,21)/t14-/m1/s1
InChIKeyROYLICYBNMLXPG-CQSZACIVSA-N
XLogP3.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate (CID 36762504) is tert-butyl (2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCc1ccccc1Cl.
What is the InChIKey of tert-butyl (2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ROYLICYBNMLXPG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-17(2,3)23-16(22)20-10-6-9-14(20)15(21)19-11-12-7-4-5-8-13(12)18/h4-5,7-8,14H,6,9-11H2,1-3H3,(H,19,21)/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 338.84 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 36762504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).